phonons
收藏Figshare2019-09-04 更新2026-04-29 收录
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https://figshare.com/articles/dataset/phonons/9755453
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资源简介：
Matbench v0.1 test dataset for predicting vibration properties from crystal structure. Original data retrieved from Petretto et al. Original calculations done via ABINIT in the harmonic approximation based on density functional perturbation theory. Removed entries having a formation energy (or energy above the convex hull) more than 150meV.
创建时间：
2019-09-04
